(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol

HCID 10945486CAS 78603-97-1

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Grundinformationen

Standard-SMILES: CC(C)C[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChIKey: XECSMDWXBMBRDE-KRWDZBQOSA-N
Summenformel: C18H23NO
Durchschnittliche Molmasse: 269,4 g/mol
Monoisotopische Masse: 269,17796436

Namen und Bezeichner

Bevorzugter Name: (S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol
IUPAC: (2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol
Englischer Name: (S)-(-)-2-AMINO-4-METHYL-1,1-DIPHENYL-1-PENTANOL
Summenformel: C18H23NO
Molmasse: 269.38

Namen und Synonyme

78603-97-1(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanolDTXSID70449346alpha-[(1S)-1-Amino-3-methylbutyl]-alpha-phenylbenzenemethanolalpha-((1S)-1-Amino-3-methylbutyl)-alpha-phenylbenzenemethanolRefChem:407684DTXCID00400167623-448-4(2S)-2-AMINO-4-METHYL-1,1-DIPHENYLPENTAN-1-OL(S)-2-Amino-4-methyl-1,1-diphenylpentan-1-olSCHEMBL4918492XECSMDWXBMBRDE-KRWDZBQOSA-N

Weitere Namen anzeigen

)-2-Amino-4-methyl-1，1-diphenyl-1-pentanol(S)-(?)-2-Amino-4-methyl-1,1-diphenyl-1-pentanolBenzenemethanol, α-[(1S)-1-amino-3-methylbutyl]-α-phenyl-(S)-(-)-2-AMINO-4-METHYL-1,1-DIPHENYL-1-PENTANOL USP/EP/BP

AKOS015911394AS-88031DB-075498G82772(S)-2-amino-1,1-diphenyl-4-methylpentan-1-ol|_-[(1S)-1-Amino-3-methylbutyl]-|_-phenylbenzenemethanol(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol, 98%

Datenbank-Bezeichner

CAS: 78603-97-1
PubChem CID: 10945486
DTXSID: DTXSID70449346
EC Number: 623-448-4
Nikkaji: J62.098J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 46,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 20
Formalladung: 0
Komplexität: 259

Physikochemische Eigenschaften

Schmelzpunkt: 132 · 132-136 °C (lit.)
Siedepunkt: 436.6 · 436.6±40.0 °C(Predicted)
Dichte: 1.059 · 1.059±0.06 g/cm3(Predicted)
Flammpunkt: 48 °C · 48 °C
pka: 11.41 · 11.41±0.42(Predicted)
InChI: 1S/C18H23NO/c1-14(2)13-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17,20H,13,19H2,1-2H3/t17-/m0/s1
InChIKey: XECSMDWXBMBRDE-KRWDZBQOSA-N
SMILES: CC(C)C[C@H](N)C(O)(c1ccccc1)c2ccccc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.